3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline

C14H19N5OS — CID 43247240

IUPAC3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CSc1nnnn1C1CCCC1
InChIInChI=1S/C14H19N5OS/c1-20-13-7-6-11(15)8-10(13)9-21-14-16-17-18-19(14)12-4-2-3-5-12/h6-8,12H,2-5,9,15H2,1H3
InChIKeyLXXYEKULPVRFPX-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.67
Rot. Bonds5

About 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline

3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline (PubChem CID 43247240) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline
PubChem CID43247240
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CSc1nnnn1C1CCCC1
InChIInChI=1S/C14H19N5OS/c1-20-13-7-6-11(15)8-10(13)9-21-14-16-17-18-19(14)12-4-2-3-5-12/h6-8,12H,2-5,9,15H2,1H3
InChIKeyLXXYEKULPVRFPX-UHFFFAOYSA-N
XLogP2.67
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509449
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline
CID 43382263
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole
CID 24585126
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509451
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 18098942
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]pyridin-2-amine
CID 62468379
3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline
CID 63747150
1-cyclohexyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]tetrazole
CID 647011
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 79998858
1-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-2-amine
CID 64649517
methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620978

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline?
The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline (CID 43247240) is 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline?
The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline is COc1ccc(N)cc1CSc1nnnn1C1CCCC1.
What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline?
The InChIKey is LXXYEKULPVRFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-20-13-7-6-11(15)8-10(13)9-21-14-16-17-18-19(14)12-4-2-3-5-12/h6-8,12H,2-5,9,15H2,1H3.
What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline?
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline has a molecular weight of 305.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline is sourced from PubChem (CID 43247240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).